============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 81 rings ring int. center anis. iso. PHE 2 1.000 11.914 13.950 2.142 -99.200 -91.000 TYR 12 0.840 17.544 15.956 24.016 -99.200 -91.000 TYR 17 0.840 13.008 20.221 17.897 -99.200 -91.000 PHE 37 1.000 -4.781 19.954 22.324 -99.200 -91.000 PHE 41 1.000 -6.648 16.821 23.799 -99.200 -91.000 TYR 43 0.840 -16.069 19.190 26.811 -99.200 -91.000 TYR 50 0.840 -9.911 17.030 27.458 -99.200 -91.000 TYR 51 0.840 -15.781 11.809 24.747 -99.200 -91.000 TYR 53 0.840 -15.148 9.068 36.297 -99.200 -91.000 TYR 59 0.840 -13.485 17.858 35.910 -99.200 -91.000 HIS 62 0.900 -11.847 16.778 31.057 -99.200 -91.000 TYR 63 0.840 -13.198 8.906 29.902 -99.200 -91.000 TRP 82 1.040 0.373 7.513 22.183 -99.200 -91.000 TRP6 82 1.020 -0.889 6.049 20.838 -99.200 -91.000 PHE 96 1.000 0.808 16.853 31.323 -99.200 -91.000 TRP 100 1.040 -0.031 13.327 36.416 -99.200 -91.000 TRP6 100 1.020 0.536 11.044 36.148 -99.200 -91.000 PHE 102 1.000 -9.703 8.443 34.037 -99.200 -91.000 TYR 106 0.840 -10.616 8.169 39.020 -99.200 -91.000 HIS 113 0.900 -2.269 -5.734 42.734 -99.200 -91.000 TYR 122 0.840 0.191 4.959 36.305 -99.200 -91.000 TRP 124 1.040 -4.596 -3.726 29.146 -99.200 -91.000 TRP6 124 1.020 -5.553 -3.480 26.999 -99.200 -91.000 PHE 133 1.000 -20.626 5.990 40.365 -99.200 -91.000 TYR 135 0.840 -15.468 -2.029 35.345 -99.200 -91.000 TYR 148 0.840 4.431 8.057 23.621 -99.200 -91.000 PHE 149 1.000 0.188 7.516 31.822 -99.200 -91.000 PHE 151 1.000 8.672 12.883 25.308 -99.200 -91.000 TRP 160 1.040 3.128 23.925 31.263 -99.200 -91.000 TRP6 160 1.020 1.962 21.939 30.840 -99.200 -91.000 PHE 166 1.000 -1.560 16.697 38.804 -99.200 -91.000 TYR 168 0.840 2.929 19.304 35.810 -99.200 -91.000 TYR 169 0.840 12.737 16.021 38.061 -99.200 -91.000 PHE 191 1.000 2.739 -7.894 24.759 -99.200 -91.000 TYR 194 0.840 2.179 -10.786 35.481 -99.200 -91.000 TYR 203 0.840 4.757 -2.099 23.931 -99.200 -91.000 HIS 204 0.900 12.564 -1.637 21.943 -99.200 -91.000 PHE 208 1.000 9.281 9.429 23.764 -99.200 -91.000 TYR 209 0.840 13.812 3.899 25.703 -99.200 -91.000 TYR 211 0.840 12.964 14.713 27.741 -99.200 -91.000 PHE 212 1.000 12.075 8.374 29.488 -99.200 -91.000 TYR 224 0.840 18.103 1.312 33.697 -99.200 -91.000 TRP 225 1.040 16.398 5.987 32.698 -99.200 -91.000 TRP6 225 1.020 14.738 4.571 31.836 -99.200 -91.000 HIS 239 0.900 11.452 -6.652 14.513 -99.200 -91.000 PHE 240 1.000 12.894 -1.663 11.034 -99.200 -91.000 HIS 248 0.900 9.467 -12.341 9.375 -99.200 -91.000 TRP 249 1.040 9.047 -11.132 1.237 -99.200 -91.000 TRP6 249 1.020 10.850 -10.855 -0.273 -99.200 -91.000 PHE 254 1.000 1.314 -8.226 19.044 -99.200 -91.000 TYR 266 0.840 -2.413 -16.576 17.892 -99.200 -91.000 PHE 268 1.000 0.609 -13.119 25.090 -99.200 -91.000 TRP 277 1.040 -0.665 -11.744 11.473 -99.200 -91.000 TRP6 277 1.020 -2.994 -11.356 11.742 -99.200 -91.000 TYR 278 0.840 2.864 -2.936 8.941 -99.200 -91.000 PHE 280 1.000 -5.075 -3.619 13.816 -99.200 -91.000 TRP 283 1.040 -0.725 -0.151 11.313 -99.200 -91.000 TRP6 283 1.020 -2.766 0.892 11.832 -99.200 -91.000 HIS 294 0.900 12.535 16.314 13.674 -99.200 -91.000 TRP 301 1.040 19.928 2.594 13.191 -99.200 -91.000 TRP6 301 1.020 17.699 2.408 13.984 -99.200 -91.000 HIS 302 0.900 18.102 6.276 12.957 -99.200 -91.000 PHE 312 1.000 5.360 -5.567 1.655 -99.200 -91.000 TYR 315 0.840 6.092 -5.619 -5.117 -99.200 -91.000 TYR 325 0.840 -0.077 1.955 2.817 -99.200 -91.000 TYR 329 0.840 0.423 -5.758 3.575 -99.200 -91.000 TYR 331 0.840 5.668 -15.771 7.980 -99.200 -91.000 PHE 364 1.000 4.316 5.632 1.657 -99.200 -91.000 PHE 365 1.000 3.430 16.021 4.625 -99.200 -91.000 PHE 368 1.000 -0.617 13.244 8.423 -99.200 -91.000 TRP 369 1.040 -1.159 19.043 4.360 -99.200 -91.000 TRP6 369 1.020 -0.407 19.455 6.508 -99.200 -91.000 TYR 378 0.840 -13.942 0.858 13.053 -99.200 -91.000 TYR 380 0.840 -7.608 4.609 21.664 -99.200 -91.000 TYR 381 0.840 -3.532 2.247 17.141 -99.200 -91.000 TYR 386 0.840 -5.062 13.918 11.260 -99.200 -91.000 HIS 392 0.900 6.221 12.782 16.213 -99.200 -91.000 PHE 397 1.000 6.791 14.066 20.133 -99.200 -91.000 PHE 399 1.000 13.066 14.271 22.760 -99.200 -91.000 TYR 400 0.840 9.195 22.200 24.980 -99.200 -91.000 PHE 404 1.000 17.967 18.342 35.994 -99.200 -91.000